Large-scale excited-state calculation using dynamical polarizability evaluated by divide-and-conquer based coupled cluster linear response method

Takeshi Yoshikawa; Jyunya Yoshihara; Hiromi Nakai

doi:10.1063/1.5124909

Large-scale excited-state calculation using dynamical polarizability evaluated by divide-and-conquer based coupled cluster linear response method

The Journal of Chemical Physics ◽

10.1063/1.5124909 ◽

2020 ◽

Vol 152 (2) ◽

pp. 024102 ◽

Cited By ~ 1

Author(s):

Takeshi Yoshikawa ◽

Jyunya Yoshihara ◽

Hiromi Nakai

Keyword(s):

Excited State ◽

Linear Response ◽

Large Scale ◽

Divide And Conquer ◽

Coupled Cluster ◽

State Calculation ◽

Response Method ◽

Excited State Calculation

Download Full-text

Development of an excited-state calculation method for large systems using dynamical polarizability: A divide-and-conquer approach at the time-dependent density functional level

The Journal of Chemical Physics ◽

10.1063/1.4978952 ◽

2017 ◽

Vol 146 (12) ◽

pp. 124123 ◽

Cited By ~ 12

Author(s):

Hiromi Nakai ◽

Takeshi Yoshikawa

Keyword(s):

Excited State ◽

Calculation Method ◽

Density Functional ◽

Time Dependent ◽

Divide And Conquer ◽

Functional Level ◽

State Calculation ◽

Large Systems ◽

Excited State Calculation ◽

Dependent Density

Download Full-text

A comprehensive, self‐contained derivation of the one‐body density matrices from single‐reference excited‐state calculation methods using the equation‐of‐motion formalism

International Journal of Quantum Chemistry ◽

10.1002/qua.26110 ◽

2020 ◽

Vol 120 (5) ◽

Cited By ~ 1

Author(s):

Thibaud Etienne

Keyword(s):

Excited State ◽

Equation Of Motion ◽

Body Density ◽

Calculation Methods ◽

Density Matrices ◽

State Calculation ◽

The One ◽

Excited State Calculation

Download Full-text

Efficient pole-search algorithm for dynamic polarizability: Toward alternative excited-state calculation for large systems

Journal of Computational Chemistry ◽

10.1002/jcc.24507 ◽

2016 ◽

Vol 38 (1) ◽

pp. 7-14 ◽

Cited By ~ 4

Author(s):

Hiromi Nakai ◽

Takeshi Yoshikawa ◽

Yutaro Nonaka

Keyword(s):

Excited State ◽

Search Algorithm ◽

Dynamic Polarizability ◽

State Calculation ◽

Large Systems ◽

Excited State Calculation

Download Full-text

Extension of local response dispersion method to excited-state calculation based on time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.4754508 ◽

2012 ◽

Vol 137 (12) ◽

pp. 124106 ◽

Cited By ~ 14

Author(s):

Yasuhiro Ikabata ◽

Hiromi Nakai

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Density Functional ◽

Time Dependent ◽

Local Response ◽

Dispersion Method ◽

Functional Theory ◽

State Calculation ◽

Excited State Calculation ◽

Dependent Density

Download Full-text

Low-Scaling Excited State Calculation Using the Block Interaction Product State

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.1c03445 ◽

2022 ◽

pp. 462-470

Author(s):

Ke Wang ◽

Zhaoxuan Xie ◽

Zhen Luo ◽

Haibo Ma

Keyword(s):

Excited State ◽

Product State ◽

Block Interaction ◽

Interaction Product ◽

State Calculation ◽

Excited State Calculation

Download Full-text

Second-order variational coupled-cluster linear-response method: A Hermitian time-dependent theory

Physical Review A ◽

10.1103/physreva.83.062503 ◽

2011 ◽

Vol 83 (6) ◽

Cited By ~ 17

Author(s):

Daniel Kats ◽

Denis Usvyat ◽

Martin Schütz

Keyword(s):

Linear Response ◽

Second Order ◽

Time Dependent ◽

Coupled Cluster ◽

Dependent Theory ◽

Response Method

Download Full-text

Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory

Journal of Computational Chemistry ◽

10.1002/jcc.20969 ◽

2008 ◽

Vol 29 (14) ◽

pp. 2311-2316 ◽

Cited By ~ 17

Author(s):

Takashi Tsuchimochi ◽

Masato Kobayashi ◽

Ayako Nakata ◽

Yutaka Imamura ◽

Hiromi Nakai

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Projection Method ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

State Calculation ◽

Excited State Calculation ◽

Dependent Density

Download Full-text

Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b01214 ◽

2019 ◽

Vol 15 (3) ◽

pp. 1719-1727 ◽

Cited By ~ 6

Author(s):

Nana Komoto ◽

Takeshi Yoshikawa ◽

Junichi Ono ◽

Yoshifumi Nishimura ◽

Hiromi Nakai

Keyword(s):

Excited State ◽

Density Functional ◽

Large Scale ◽

Tight Binding ◽

Time Dependent ◽

Divide And Conquer ◽

Tight Binding Method ◽

Dependent Density

Download Full-text

Non-adiabatic molecular dynamics with divide-and-conquer type large-scale excited-state calculations

The Journal of Chemical Physics ◽

10.1063/5.0006831 ◽

2020 ◽

Vol 152 (22) ◽

pp. 224109

Author(s):

Hiroki Uratani ◽

Hiromi Nakai

Keyword(s):

Molecular Dynamics ◽

Excited State ◽

Large Scale ◽

Divide And Conquer

Download Full-text

Excited state calculation for free-base and metalloporphyrins with the partially renormalized polarization propagator approach

Chemical Physics Letters ◽

10.1016/j.cplett.2011.12.063 ◽

2012 ◽

Vol 525-526 ◽

pp. 144-149 ◽

Cited By ~ 6

Author(s):

Masaaki Saitow ◽

Yuji Mochizuki

Keyword(s):

Excited State ◽

Free Base ◽

Polarization Propagator ◽

State Calculation ◽

Excited State Calculation

Download Full-text